Chappell, Helen F and Dove, Martin T. and Trachenko, Kostya and McKnight, Ruth E. A. and Carpenter, Michael A. and Redfern, Simon A. T. (2013) Structural changes in zirconolite under α-decay. Journal of Physics: Condensed Matter, 25 (5). 055401. ISSN 0953-8984, 1361-648X DOI https://doi.org/10.1088/0953-8984/25/5/055401
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Abstract
We report the simulation of alpha recoil cascades in zirconolite ( CaZrTi2O7 ) using the molecular dynamics method under a variety of simulation conditions. Interatomic potentials have been developed through fitting to crystalline and melted structures and their energy surfaces obtained from ab initio calculations. Single and double cascades have been modelled, showing that damage recovery in damaged crystalline material is greatly impaired when there are multiple events. The calcium ions are significantly easier to displace than other ions, which is consistent with a recent ab initio study of defect energies.
Item Type: | Article |
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Uncontrolled Keywords: | 2012AREP; IA65; |
Subjects: | 03 - Mineral Sciences |
Divisions: | 03 - Mineral Sciences |
Journal or Publication Title: | Journal of Physics: Condensed Matter |
Volume: | 25 |
Page Range: | 055401 |
Identification Number: | https://doi.org/10.1088/0953-8984/25/5/055401 |
Depositing User: | Sarah Humbert |
Date Deposited: | 26 Jan 2013 11:00 |
Last Modified: | 23 Jul 2013 10:05 |
URI: | http://eprints.esc.cam.ac.uk/id/eprint/2664 |
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